4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C38H52BBrF2N6O2 — CID 161479691

IUPAC4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(N(C)C)c2)c1N.CC(C)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1N.CN(C)c1cc(Br)ccn1
InChIInChI=1S/C16H20FN3.C15H23BFNO2.C7H9BrN2/c1-10(2)13-8-12(17)9-14(16(13)18)11-5-6-19-15(7-11)20(3)4;1-9(2)11-7-10(17)8-12(13(11)18)16-19-14(3,4)15(5,6)20-16;1-10(2)7-5-6(8)3-4-9-7/h5-10H,18H2,1-4H3;7-9H,18H2,1-6H3;3-5H,1-2H3
InChIKeyWEEOSBGDPFMFHV-UHFFFAOYSA-N
MW753.59 g/mol
LogP8.40
Rot. Bonds6

About 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161479691) has the molecular formula C38H52BBrF2N6O2 and a molecular weight of 753.59 g/mol. Its IUPAC name is 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID161479691
Molecular FormulaC38H52BBrF2N6O2
Molecular Weight753.59 g/mol
Exact Mass752.34
IUPAC Name4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(N(C)C)c2)c1N.CC(C)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1N.CN(C)c1cc(Br)ccn1
InChIInChI=1S/C16H20FN3.C15H23BFNO2.C7H9BrN2/c1-10(2)13-8-12(17)9-14(16(13)18)11-5-6-19-15(7-11)20(3)4;1-9(2)11-7-10(17)8-12(13(11)18)16-19-14(3,4)15(5,6)20-16;1-10(2)7-5-6(8)3-4-9-7/h5-10H,18H2,1-4H3;7-9H,18H2,1-6H3;3-5H,1-2H3
InChIKeyWEEOSBGDPFMFHV-UHFFFAOYSA-N
XLogP8.40
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.59
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
CID 144697635
2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
CID 144697830
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 159251434
N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine
CID 140902864
1-Bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157800296
4-(2-Bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 159333546
5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159510161
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160336354
4-bromopyridin-2-amine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 160768937
N-(4-bromophenyl)-N-phenylpyridin-2-amine;N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-N-phenylpyridin-2-amine;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160816393

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161479691) is 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)c1cc(F)cc(-c2ccnc(N(C)C)c2)c1N.CC(C)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1N.CN(C)c1cc(Br)ccn1.
What is the InChIKey of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is WEEOSBGDPFMFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3.C15H23BFNO2.C7H9BrN2/c1-10(2)13-8-12(17)9-14(16(13)18)11-5-6-19-15(7-11)20(3)4;1-9(2)11-7-10(17)8-12(13(11)18)16-19-14(3,4)15(5,6)20-16;1-10(2)7-5-6(8)3-4-9-7/h5-10H,18H2,1-4H3;7-9H,18H2,1-6H3;3-5H,1-2H3.
What are the key properties of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 753.59 g/mol, XLogP of 8.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161479691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).